methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate

C16H24O4 — CID 581275

IUPACmethyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
SMILESC#CCC1C(CCC(=O)OC)CCC12OC(C)C(C)O2
InChIInChI=1S/C16H24O4/c1-5-6-14-13(7-8-15(17)18-4)9-10-16(14)19-11(2)12(3)20-16/h1,11-14H,6-10H2,2-4H3
InChIKeySGAARKWHEVTXCQ-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.51
Rot. Bonds4

About methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate

methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate (PubChem CID 581275) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
PubChem CID581275
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
SMILESC#CCC1C(CCC(=O)OC)CCC12OC(C)C(C)O2
InChIInChI=1S/C16H24O4/c1-5-6-14-13(7-8-15(17)18-4)9-10-16(14)19-11(2)12(3)20-16/h1,11-14H,6-10H2,2-4H3
InChIKeySGAARKWHEVTXCQ-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate?
The IUPAC name of methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate (CID 581275) is methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate.
What is the SMILES notation for methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate?
The canonical SMILES for methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate is C#CCC1C(CCC(=O)OC)CCC12OC(C)C(C)O2.
What is the InChIKey of methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate?
The InChIKey is SGAARKWHEVTXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-6-14-13(7-8-15(17)18-4)9-10-16(14)19-11(2)12(3)20-16/h1,11-14H,6-10H2,2-4H3.
What are the key properties of methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate?
methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate has a molecular weight of 280.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dimethyl-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate is sourced from PubChem (CID 581275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).